SEQ2FUN

BioLiP

PDB CCD ID: A1EEC
Number of entries in BioLiP: 1
Chemical formula: C26 H23 Cl2 N3 O2
InChI: InChI=1S/C26H23Cl2N3O2/c1-14(26(32)33)17-5-3-4-6-19(17)21-11-23-22(12-29-21)30-13-31(23)15(2)24-20(27)10-9-18(25(24)28)16-7-8-16/h3-6,9-16H,7-8H2,1-2H3,(H,32,33)/t14-,15-/m1/s1
InChIKey: JPJWHCNGSBCZMI-HUUCEWRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](n1cnc2cnc(cc12)c3ccccc3[C@@H](C)C(O)=O)c4c(Cl)ccc(C5CC5)c4Cl
CACTVS 3.385C[CH](n1cnc2cnc(cc12)c3ccccc3[CH](C)C(O)=O)c4c(Cl)ccc(C5CC5)c4Cl
OpenEye OEToolkits 2.0.7CC(c1ccccc1c2cc3c(cn2)ncn3C(C)c4c(ccc(c4Cl)C5CC5)Cl)C(=O)O
OpenEye OEToolkits 2.0.7C[C@H](c1ccccc1c2cc3c(cn2)ncn3[C@H](C)c4c(ccc(c4Cl)C5CC5)Cl)C(=O)O
Name:(2~{R})-2-[2-[1-[(1~{R})-1-[2,6-bis(chloranyl)-3-cyclopropyl-phenyl]ethyl]imidazo[4,5-c]pyridin-6-yl]phenyl]propanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).